N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide

C16H14FN5OS — CID 90446598

IUPACN-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide
SMILESO=CNc1nc2c(s1)CC(Nc1ncnc3ccc(F)cc13)CC2
InChIInChI=1S/C16H14FN5OS/c17-9-1-3-12-11(5-9)15(19-7-18-12)21-10-2-4-13-14(6-10)24-16(22-13)20-8-23/h1,3,5,7-8,10H,2,4,6H2,(H,18,19,21)(H,20,22,23)
InChIKeyHNWZDVYWZVPRFO-UHFFFAOYSA-N
MW343.39 g/mol
LogP2.76
Rot. Bonds4

About N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide

N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide (PubChem CID 90446598) has the molecular formula C16H14FN5OS and a molecular weight of 343.39 g/mol. Its IUPAC name is N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide
PubChem CID90446598
Molecular FormulaC16H14FN5OS
Molecular Weight343.39 g/mol
Exact Mass343.09
IUPAC NameN-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide
SMILESO=CNc1nc2c(s1)CC(Nc1ncnc3ccc(F)cc13)CC2
InChIInChI=1S/C16H14FN5OS/c17-9-1-3-12-11(5-9)15(19-7-18-12)21-10-2-4-13-14(6-10)24-16(22-13)20-8-23/h1,3,5,7-8,10H,2,4,6H2,(H,18,19,21)(H,20,22,23)
InChIKeyHNWZDVYWZVPRFO-UHFFFAOYSA-N
XLogP2.76
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide?
The IUPAC name of N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide (CID 90446598) is N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide.
What is the SMILES notation for N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide?
The canonical SMILES for N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide is O=CNc1nc2c(s1)CC(Nc1ncnc3ccc(F)cc13)CC2.
What is the InChIKey of N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide?
The InChIKey is HNWZDVYWZVPRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5OS/c17-9-1-3-12-11(5-9)15(19-7-18-12)21-10-2-4-13-14(6-10)24-16(22-13)20-8-23/h1,3,5,7-8,10H,2,4,6H2,(H,18,19,21)(H,20,22,23).
What are the key properties of N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide?
N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide has a molecular weight of 343.39 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(6-fluoroquinazolin-4-yl)amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]formamide is sourced from PubChem (CID 90446598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).